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ASINEX-ZINC04848101

 MMsINC code: MMs00378482
Type: Neutral
Formula: C19H22N4OS3
SMILES:   s1c2nc(nc(SCC(=O)Nc3sccn3)c2c(C)c1C)C1CCCCC1
InChI:   InChI=1/C19H22N4OS3/c1-11-12(2)27-18-15(11)17(22-16(23-18)13-6-4-3-5-7-13)26-10-14(24)21-19-20-8-9-25-19/h8-9,13H,3-7,10H2,1-2H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.61 g/mol  logS: -7.66644  SlogP: 5.54314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457397  Sterimol/B1: 3.61943  Sterimol/B2: 3.62999  Sterimol/B3: 3.76345
  Sterimol/B4: 10.1537  Sterimol/L: 17.7409 
 
 Surface and Volume Properties
  Accessible surface: 679.846  Positive charged surface: 431.468  Negative charged surface: 243.639  Volume: 377.75
  Hydrophobic surface: 564.504  Hydrophilic surface: 115.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.